N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 586500
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nnc(o1)CC)CN(C(=O)c1ccc(CN2CCCCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CN1CCCCC1)Cc1nnc(o1)CC
• InChI: InChI=1S/C20H28N4O2/c1-3-18-21-22-19(26-18)15-24(4-2)20(25)17-10-8-16(9-11-17)14-23-12-6-5-7-13-23/h8-11H,3-7,12-15H2,1-2H3
• InChIKey: YXGYCPWNGPCJDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1489247
• LogD (pH = 7.4): 0.4700452
• Log P: 2.022489
• 摩尔折射率: 104.2959 cm^3
• 极化性: 38.834625 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.28
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7